element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:55 -110.441465 7.7540 BFGS: 1 16:29:55 -111.652798 2.1963 BFGS: 2 16:29:55 -111.875584 2.0303 BFGS: 3 16:29:55 -111.961390 1.9255 BFGS: 4 16:29:55 -112.062606 1.7669 BFGS: 5 16:29:55 -112.152640 1.6086 BFGS: 6 16:29:55 -112.235646 1.4507 BFGS: 7 16:29:55 -112.312082 1.2938 BFGS: 8 16:29:55 -112.381780 1.1382 BFGS: 9 16:29:55 -112.444528 0.9842 BFGS: 10 16:29:55 -112.500194 0.8319 BFGS: 11 16:29:55 -112.548731 0.6816 BFGS: 12 16:29:55 -112.590169 0.5333 BFGS: 13 16:29:55 -112.624597 0.4688 BFGS: 14 16:29:55 -112.652165 0.4558 BFGS: 15 16:29:55 -112.673107 0.4404 BFGS: 16 16:29:55 -112.687813 0.4218 BFGS: 17 16:29:55 -112.697125 0.3978 BFGS: 18 16:29:55 -112.702543 0.3738 BFGS: 19 16:29:55 -112.710948 0.3363 BFGS: 20 16:29:55 -112.721757 0.3638 BFGS: 21 16:29:55 -112.734236 0.3683 BFGS: 22 16:29:55 -112.747741 0.3499 BFGS: 23 16:29:55 -112.761435 0.3122 BFGS: 24 16:29:55 -112.774328 0.2570 BFGS: 25 16:29:55 -112.785324 0.1855 BFGS: 26 16:29:55 -112.793249 0.1488 BFGS: 27 16:29:55 -112.796767 0.1365 BFGS: 28 16:29:55 -112.797092 0.1287 BFGS: 29 16:29:55 -112.798588 0.0708 BFGS: 30 16:29:55 -112.799197 0.0492 BFGS: 31 16:29:55 -112.799974 0.0213 BFGS: 32 16:29:55 -112.800148 0.0054 BFGS: 33 16:29:55 -112.800171 0.0015 BFGS: 34 16:29:55 -112.800171 0.0006 BFGS: 35 16:29:55 -112.800171 0.0004 BFGS: 36 16:29:55 -112.800171 0.0001 BFGS: 37 16:29:55 -112.800171 0.0000 BFGS: 38 16:29:55 -112.800171 0.0000 BFGS: 39 16:29:55 -112.800171 0.0000 BFGS: 40 16:29:55 -112.800171 0.0000 BFGS: 41 16:29:55 -112.800171 0.0000 Minimization converged after 41 steps. Maximum force component: 3.5949790926431955e-09 eV/Angstrom Maximum stress component: 2.5183926315978635e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.16534748] [0.75 0.75 0.16534748] [0.75 0.25 0.83465252] [0.25 0.75 0.83465252] [0.75 0.75 0.83465252] [0.25 0.25 0.83465252] [0.25 0.75 0.16534748] [0.75 0.25 0.16534748] [1. 0.8476439 0.67802395] [1. 0.1523561 0.67802395] [1. 0.8476439 0.32197605] [1. 0.1523561 0.32197605] [0.5 0.3476439 0.67802395] [0.5 0.6523561 0.67802395] [0.5 0.3476439 0.32197605] [0.5 0.6523561 0.32197605]] cellpar = Cell([[4.897463234919057, 5.6401517642369496e-37, 0.0], [4.05060481755667e-36, 5.28555751249715, 0.0], [0.0, 0.0, 4.473390907597387]]) forces = [[ 1.44878148e-30 1.66848571e-67 2.88499749e-09] [ 3.92378318e-31 4.51881546e-68 2.88499749e-09] [ 2.17317222e-30 -3.25747632e-32 -2.88499749e-09] [ 3.38049012e-30 6.51495263e-32 -2.88499749e-09] [ 3.75777696e-30 4.32763481e-67 -2.88499749e-09] [-1.93170864e-30 -2.60598105e-31 -2.88499749e-09] [-9.65854320e-31 -1.30299053e-31 2.88499749e-09] [-1.20731790e-30 3.25747632e-31 2.88499749e-09] [ 2.75502435e-45 3.59497909e-09 1.68860661e-09] [-2.75502435e-45 -3.59497909e-09 1.68860661e-09] [ 2.41463580e-31 3.59497909e-09 -1.68860661e-09] [ 3.62195370e-31 -3.59497909e-09 -1.68860661e-09] [ 2.75502435e-45 3.59497909e-09 1.68860661e-09] [-2.75502435e-45 -3.59497909e-09 1.68860661e-09] [ 9.65854320e-31 3.59497909e-09 -1.68860661e-09] [ 4.82927160e-31 -3.59497909e-09 -1.68860661e-09]] stress = [ 2.51839263e-10 1.31120460e-10 -4.81206051e-11 0.00000000e+00 0.00000000e+00 -7.59566662e-47] energy per atom = -7.050010701837602 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:30:00 -104.813183 8.1076 BFGS: 1 16:30:00 -107.341414 4.0257 BFGS: 2 16:30:00 -108.682657 2.4055 BFGS: 3 16:30:00 -109.489789 1.0619 BFGS: 4 16:30:00 -109.681835 0.7863 BFGS: 5 16:30:00 -109.700327 0.7468 BFGS: 6 16:30:00 -109.741970 0.6482 BFGS: 7 16:30:00 -109.781813 0.5565 BFGS: 8 16:30:00 -109.819728 0.5526 BFGS: 9 16:30:00 -109.854602 0.5123 BFGS: 10 16:30:00 -109.884236 0.4197 BFGS: 11 16:30:00 -109.906411 0.2852 BFGS: 12 16:30:00 -109.919552 0.2159 BFGS: 13 16:30:00 -109.923861 0.2802 BFGS: 14 16:30:00 -109.926161 0.2859 BFGS: 15 16:30:00 -109.935571 0.2593 BFGS: 16 16:30:00 -109.944923 0.2464 BFGS: 17 16:30:00 -109.953613 0.2029 BFGS: 18 16:30:00 -109.957755 0.0806 BFGS: 19 16:30:00 -109.958299 0.0203 BFGS: 20 16:30:00 -109.958364 0.0023 BFGS: 21 16:30:00 -109.958366 0.0004 BFGS: 22 16:30:00 -109.958366 0.0001 BFGS: 23 16:30:00 -109.958366 0.0000 BFGS: 24 16:30:00 -109.958366 0.0000 BFGS: 25 16:30:00 -109.958366 0.0000 BFGS: 26 16:30:00 -109.958366 0.0000 BFGS: 27 16:30:00 -109.958366 0.0000 BFGS: 28 16:30:00 -109.958366 0.0000 BFGS: 29 16:30:00 -109.958366 0.0000 Minimization converged after 29 steps. Maximum force component: 3.6204014647323035e-09 eV/Angstrom Maximum stress component: 2.023705558757256e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.09167028e-01] [7.50000000e-01 7.50000000e-01 1.09167028e-01] [7.50000000e-01 2.50000000e-01 8.90832972e-01] [2.50000000e-01 7.50000000e-01 8.90832972e-01] [7.50000000e-01 7.50000000e-01 8.90832972e-01] [2.50000000e-01 2.50000000e-01 8.90832972e-01] [2.50000000e-01 7.50000000e-01 1.09167028e-01] [7.50000000e-01 2.50000000e-01 1.09167028e-01] [9.03851199e-17 1.41767194e-01 7.94656400e-01] [9.03851199e-17 8.58232806e-01 7.94656400e-01] [9.03851199e-17 1.41767194e-01 2.05343600e-01] [9.03851199e-17 8.58232806e-01 2.05343600e-01] [5.00000000e-01 6.41767194e-01 7.94656400e-01] [5.00000000e-01 3.58232806e-01 7.94656400e-01] [5.00000000e-01 6.41767194e-01 2.05343600e-01] [5.00000000e-01 3.58232806e-01 2.05343600e-01]] cellpar = Cell([[4.857329943579545, -1.0725882022147397e-36, 0.0], [3.00130205543105e-37, 5.279619216992482, 0.0], [0.0, 0.0, 6.797874356841117]]) forces = [[ 2.87381827e-30 -4.42519052e-30 1.61930186e-09] [-2.39484856e-30 2.08244260e-30 1.61930186e-09] [ 2.27510613e-30 -2.21259526e-30 -1.61930186e-09] [ 1.91587885e-30 -4.16488519e-30 -1.61930186e-09] [ 2.66356109e-67 4.68549584e-30 -1.61930186e-09] [ 9.57939424e-31 2.08244260e-30 -1.61930186e-09] [-2.36760986e-67 -4.16488519e-30 1.61930186e-09] [-4.05627475e-30 1.30152662e-30 1.61930186e-09] [ 2.05808751e-46 3.62040146e-09 9.37231223e-10] [-2.05808751e-46 -3.62040146e-09 9.37231223e-10] [ 2.39484856e-31 3.62040146e-09 -9.37231223e-10] [-2.39484856e-31 -3.62040146e-09 -9.37231223e-10] [ 2.05808751e-46 3.62040146e-09 9.37231223e-10] [-2.05808751e-46 -3.62040146e-09 9.37231223e-10] [ 4.78969712e-31 3.62040146e-09 -9.37231223e-10] [-4.78969712e-31 -3.62040146e-09 -9.37231223e-10]] stress = [ 2.02370556e-10 -9.16476009e-11 4.89130054e-12 0.00000000e+00 0.00000000e+00 -9.61280759e-34] energy per atom = -6.87239785066094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1